PDE Surrogate Modeling

Finite element analysis (FEA) is essential for structural design but remains computationally expensive, particularly when evaluating multiple design iterations or load scenarios. Machine learning surrogate models offer a promising alternative, yet most approaches struggle with a critical limitation: generalizing across varying geometries. This work presents a mesh graph network (MGN) for predicting von Mises stress fields in 2D structural components with arbitrary hole geometries. Unlike traditional machine learning approaches that use absolute node coordinates as features, the proposed model builds on existing MGN frameworks that encode node types (e.g., fixed boundary, free surface, hole edge), relative edge features (distance between neighbors), and global features (applied load). This architecture is inherently translation- and rotation-invariant, enabling generalization to unseen geometries without retraining. The MGN was trained on 11 plate geometries under 20 load conditions and evaluated on 7 unseen geometries and 3 unseen loads. In the most favorable case, the model achieves $R^2 \geq 0.97$ on an unseen geometry and unseen load, compared to $R^2 \approx 0.01$--$0.86$ for conventional models (Random Forest, Gradient Boosting , K-Nearest Neighbors) trained on identical data. However, even in less favorable cases, the MGN model still outperforms conventional models. This work extends the mesh-based simulation framework of Pfaff et al. (arXiv:2010.03409) to structural mechanics, demonstrating that graph neural networks can serve as efficient surrogates for finite element analysis across varying geometries.

While Computational Fluid Dynamics (CFD) provides high-fidelity flow fields for optimizing indoor environments, its computational cost limits rapid exploration. To solve this problem generative surrogates offer better distribution modeling than deterministic networks, but iterative sampling is slow. To enable high-quality, single-pass generation, we adapt the novel generative drifting framework to fluid mechanics. We introduce a conditional architecture that performs drifting in a learned VAE latent space and uses label-aware masking to align generated samples with their boundary conditions. Our label-conditioned model matches iterative diffusion in accuracy and flow consistency while running two orders of magnitude faster. Additionally, we propose a spatial-conditioning variant that establishes a promising path towards generalization to unseen geometries. Ultimately, conditional drifting serves as a highly efficient alternative to diffusion based approaches, unlocking real-time CFD surrogates where inference speed is critical.

High-fidelity computational fluid dynamics (CFD) is crucial to vehicle aerodynamic analysis, but its cost still constrains early-stage design exploration. Machine-learning-based surface-field prediction offers a faster alternative if the model can efficiently capture both global flow context and local geometric detail. This work proposes a machine-learning-based method, named the geometry-aware triplane field network (GTF-Net), for vehicle aerodynamic pressure and wall shear stress prediction. GTF-Net constructs triplane features directly from sampled surface points through a shared multilayer perceptron (MLP) and smooth bilinear rasterization. The planes are then processed by a dual-stream backbone that combines adaptive Fourier neural operator (AFNO) spectral mixing with convolutional neural network (CNN) refinement, so long-range aerodynamic coupling and local geometry-induced variations are modeled in the same representation. At query stage, sampled triplane features are combined with vehicle-aligned directional coordinates, normal-projection features, and a voxel-based curvature proxy. GTF-Net is compared with Transolver, geometry-informed neural operator (GINO), and TripNet, a triplane-based surrogate model. GTF-Net improves the relative L2 error from the strongest baseline value of 0.157 to 0.145 for pressure prediction and from 0.237 to 0.226 for wall shear stress prediction. Ablation results show that AFNO mixing, local CNN refinement, and query-side geometric encoding each contribute to accuracy, supporting the proposed mechanism of combining structured triplane representation with explicit aerodynamic geometry cues.

This article presents a cross-dataset evaluation of learned native-cell surrogate models for solver-consistent water-surface elevation (WSE) prediction in HEC-RAS 2D. To avoid raster remapping error and information-access confounding, surrogates are evaluated directly on the original nonuniform computational cells under an explicit policy that separates static project inputs, current hydraulic state, project-input forcing, calibration-derived quantities, and future solver-output targets. We introduce the Learned Response-Field Inertia Operator (LRFIO), a no-forcing, increment-based learned surrogate that calibrates an inertial response operator from solved HEC-RAS trajectories and deploys the retained operator through closed-form native-cell rollout. LRFIO evaluates a base-case-first response hierarchy consisting of persistence, global calibrated inertia, and segmented response-field inertia. Segmentation, residual correction, and neuralized inertia are treated as learnable modeling choices, with added complexity retained only when validation evidence justifies its cost. Evaluated across four diverse HEC-RAS 2D benchmarks, LRFIO retains different response structures for different domains, demonstrating adaptive learned complexity. The selector audit shows controlled complexity with a maximum validation regret of 4.30%. During deployment, retained rollout times range from 0.003 s to 0.242 s, and the Beaver Bayou measured-solve comparison gives an estimated 2.75 x 10^4 horizon-normalized speedup over HEC-RAS. These results indicate that the current native-cell increment is a strong solver-conditioned predictive scaffold and that added response-field, neural, or spatial complexity should be retained only when empirically justified.

Conventional patchified Transformers operate on uniform spatial partitions, distributing computational effort evenly across the domain irrespective of local features. This inflexible tokenization scheme is inherently limited in its ability to efficiently represent and process solutions to complex PDEs. To address this, we propose MeshTok, an adaptive mesh refinement (AMR)-inspired tokenization and sequence modeling framework. This method selectively refines spatial regions exhibiting sharp gradients, transient features, or multiscale structures, generating a heterogeneous set of multiscale tokens defined on a fixed simulation grid. These tokens are processed within a unified Transformer sequence, enabling the model to simultaneously capture coarse-grained global context and fine-grained local details without requiring specialized architectural components. Although adaptive refinement moderately increases token count, it promotes a more targeted allocation of computational resources to physically informative regions, which we view as a practical inductive bias rather than a formal optimality guarantee. Experimental evaluations across multiple PDE families and benchmark datasets demonstrate that MeshTok consistently improves the efficiency-accuracy trade-off compared to uniform-grid baselines. This suggests adaptive multiscale tokenization as a scalable and generalizable design principle for neural PDE modeling. Code is available at https://github.com/SCAILab-USTC/MeshTok.

Neural operator surrogates (NO) approximate PDE solutions orders of magnitude faster than numerical solvers, but suffer from spectral bias: high-frequency content is systematically attenuated, limiting reliability where fine-scale structure matters. Sparse sensor measurements of the field are often available too, offering pointwise accuracy without spectral distortion but covering only a small fraction of the domain. We address this by treating NO predictions as auxiliary observations in a diffusion posterior sampling framework. Our method, FreqNO-DPS (https://github.com/niccoloperrone/FreqNO-DPS), combines an unconditional score-based diffusion prior, trained on high-fidelity simulations, with diffusion posterior sampling (DPS) conditioned on sparse observations and guided by a frozen neural operator. Naive integration reintroduces the surrogate's spectral bias; we resolve this with a closed-form, spectrally shaped guidance score that weights the surrogate by its frequency-dependent accuracy and needs no denoiser backpropagation. A distribution-free analysis bounds the approximation error across the frequency-diffusion-time plane and shows the guidance's frequency dependence is preserved regardless of distributional assumptions. On 3D elastic wavefield prediction at 5% and 2% sensor coverage, the method reaches near-zero spectral bias across all bands, where both the surrogate and sensor-only DPS show systematic high-frequency attenuation. Isotropic guidance, the natural baseline, improves pointwise accuracy but carries the bias into the posterior nearly intact, confirming that frequency-dependent calibration is essential, not merely beneficial. The framework needs only paired surrogate/reference data and exploits no problem-specific structure beyond the residual's approximate spectral diagonality, verifiable for new surrogates via the coherence diagnostic we provide.

Deep learning surrogates for 3D Partial Differential Equations (PDEs) often fail to generalize across geometric transformations because they depend heavily on specific coordinate systems. While equivariant networks offer a solution, they typically rely on local operations in the spatial domain, making the global receptive field, which is essential for PDE dynamics, computationally expensive. Conversely, Fourier Neural Operators (FNOs) efficiently capture global interactions, yet establishing 3D equivariance within them remains impractical due to the prohibitive cost of spectral group convolutions. To bridge this gap, we introduce EqGINO, a geometrically robust framework that enforces isotropy in the spectral domain. By design, EqGINO guarantees exact equivariance to the discrete symmetries inherent to the discretized computational domain. Beyond this discrete guarantee, our structural prior enables effective generalization to arbitrary continuous orientations even with a limited number of SE(3)-transformed training samples. Consequently, our method robustly models coordinate-invariant physical laws on complex irregular 3D geometries. Our code is available at https://github.com/sung-won-kim/EqGINO

Neural operators provide fast surrogate models for PDE simulations, but standard architectures often treat geometry and discretization as secondary to field data. Physical states are usually represented as grid-channel stacks, even when different quantities naturally belong on vertices, edges, faces, cells, boundaries, or interfaces and must satisfy compatibility constraints. We propose Cellular Sheaf Neural Operators, a discretization-aware framework for structure-preserving neural PDE surrogates. The method represents PDE states on oriented cell complexes, couples local feature spaces through learned restriction maps, and uses incidence/Hodge-informed message passing to follow computational geometry. Learned update heads pass through coboundary or flux maps, allowing selected constraints to arise from cell-complex structure rather than only from loss penalties. For magnetohydrodynamics, this yields face-based magnetic-flux updates driven by edge electromotive fields and finite-volume-style fluid updates driven by learned face fluxes and cell sources. On turbulent MHD and fusion-equilibrium surrogate tasks, the method improves structure-sensitive diagnostics, including rollout behavior, divergence control, spectral error, and equilibrium-regression accuracy. These results indicate that cellular-sheaf structure is a useful inductive bias for neural PDE surrogates in constrained multiphysics systems.

The treatment of ischemic stroke using mechanical thrombectomy involves difficult decisions under intense time constraints. Numerical physics simulations can in theory inform operators to make better decisions regarding treatment approaches and device selection, but are too slow to do so in practice. In this thesis, we investigate if current machine learning based surrogates can accurately emulate these simulations in a step-by-step manner while making them significantly faster. To do this we train three surrogate models on two simulations that involve a simplified aspiration procedure, with varying levels of geometric complexity. Our results show that two of our models accurately predict singular simulation steps and provide substantial speedups, especially when combined with specific data augmentations. However, the models showed a lack of stability when emulating simulations with complex geometries over longer time periods. Overall, this work provides a foundation for future studies to develop stable methods that scale to realistic numerical physics simulations of mechanical thrombectomy.

Learning-based surrogates for partial differential equations have recently matched the accuracy of classical solvers while achieving orders-of-magnitude speedups, predominantly in fluid settings and structured geometries. In contrast, robust surrogates for deformable solids remain underexplored, despite the presence of nonlinear elasticity, plasticity, and transient behavior that challenge standard architectures. We introduce a multigrid graph neural network for solid mechanics that couples an encoder-processor-decoder backbone with a physics-informed coarsening strategy. Instead of downsampling via geometric heuristics, our method scores nodes using a residual-based measure of local physical activity and preferentially retains regions of high strain or stress concentration, allocating multiscale capacity where it is most needed. This preserves long-range interactions through hierarchical message passing while improving stability over long rollouts. We evaluate on multiple datasets covering linear, nonlinear, and transient regimes, and observe consistent gains in accuracy and rollout stability compared to standard sampling baselines. Our results highlight the importance of physics-informed coarsening for scalable surrogate modeling in solid mechanics.

Full waveform inversion (FWI) is the gold standard for subsurface imaging, with applications from carbon sequestration to energy and mineral exploration to earthquake hazard assessment. Machine learning approaches to FWI need field-scale, geologically diverse, and physically realistic training data, but existing resources such as Marmousi, SEAM, and OpenFWI fall short on spatial extent, temporal extent, geological diversity, and physical realism. We address these limitations with SubsurfaceGen, a GPU-accelerated generator for 3D velocity models and seismic data. Along with SubsurfaceGen, we release a paired dataset of 4,276 2D velocity slices, 5 s wavefields, and 8 s shot gathers drawn from 42 realistic, field-scale 3D velocity models, each spanning 10 km x 10 km laterally and 6.19 km deep at 10 m resolution. The dataset spans six geological settings -- four built with SubsurfaceGen and two drawn from prior sources -- relevant for carbon sequestration and hydrocarbon exploration. We use this dataset to evaluate neural operators on wavefield prediction and encoder-decoders on end-to-end velocity inversion, holding out one geological setting for out-of-distribution testing. These experiments surface failure modes at field-scale and demonstrate how SubsurfaceGen and the associated dataset can impact ML-based FWI.

Real-time thermal-hydraulic simulation is essential for digital twin (DT) technology that supports the safe and efficient operation of small modular reactors (SMRs). Computational fluid dynamics (CFD) provides high-fidelity flow analysis, but its computational cost prevents direct use in DT applications. AI-based surrogate modeling has been actively investigated to address this limitation, yet neural operator--based surrogates for CFD-level transient analysis of SMR-specific geometries have not been reported. This study presents an integrated framework that combines a reduced-order model (ROM) with neural operators, applied to the helical coil steam generator (HCSG) of the System-integrated Modular Advanced Reactor (SMART). Two ROM strategies tailored to each CFD data type were compared, an MLP-based autoencoder (AE) for unstructured mesh data and a convolutional autoencoder (CAE) for structured mesh data, and each was coupled with the deep operator network (DeepONet) to construct the latent DeepONet (L-DeepONet). The Fourier neural operator (FNO) was additionally adopted for comparison. A multi-scale technique was incorporated into both frameworks to mitigate spectral bias and improve the prediction of Kármán vortex streets developing inside the HCSG. The multi-scale L-DeepONet captured the instantaneous periodic vortex dynamics in both velocity and pressure fields, while the FNO and its multi-scale variant predicted the time-averaged mean flow and provided reliable pressure drop estimates. These complementary characteristics provide a practical model-selection guideline that links each architecture to specific DT objectives based on CFD data type and the required level of flow resolution.

We develop a comprehensive mathematical and computational framework for sequential surrogate modeling of three-phase black-oil reservoir dynamics using neural operators, with particular emphasis on Fourier Neural Operators (FNO) and their physics-informed variant (PINO). The application focus is the Norne benchmark reservoir, defined on a heterogeneous $46\times112\times22$ grid ($N=113,344$ cells), with a production history spanning $T=30$ timesteps covering 3298 days. Our theoretical contributions are organized around four interlocking problems: (1) functional-analytic formulation in a product-Sobolev-space setting, including well-posedness of the implicit timestep map and sharp local Lipschitz estimates; (2) covariate shift quantification, proving that the Wasserstein-2 distance grows as $W_2 \leq \varepsilon(L^n-1)/(L-1)$, with exponential population-risk discrepancy for $L>1$; (3) physics-constrained spectral stability, showing PINO training with $λ_R \geq λ^*_R$ reduces the learned Jacobian spectral radius to $ρ_F + Cλ_R^{-1/2}$, yielding uniform-in-time rollout error $|δ_n| \leq \varepsilon/(1-ρ)$; and (4) $K$-step TBPTT gradient analysis, deriving geometric bias decay $O(ρ^K)$, optimal window $K^ = O(\log(T/σ^2))$, and Adam convergence $O(1/\sqrt{t}) + O(ρ^{K^*})$. Empirical validation confirms all theoretical predictions: autoregressive PINO surrogates sustain $R^2>0.99$ (oil), $R^2>0.90$ (gas), $R^2\approx 0.80$ (pressure), and monotonically improving $R^2$ (water) across the full 3298-day horizon, trained on eight NVIDIA B200 GPUs in under one hour. A 1000-member ensemble runs in under one minute on a single B200 GPU, giving a ${\sim}10^4\times$ wall-clock speedup over the OPM finite-volume simulator.

Many imaging problems require computing spatial transformations induced by spatially varying intensity, feature, or density fields. Canonical examples include distortion correction, deformable image registration, atlas-based segmentation, and deformation-driven image analysis. These tasks can be formulated as geometric mapping problems in which the transformation is constrained to preserve local structure, control boundary behavior, or regulate angular distortion. Such formulations typically lead to variational models, diffusion processes, or elliptic partial differential equations. However, repeatedly solving high-resolution systems becomes computationally expensive when the underlying parameter fields vary across instances. In this work, we propose a resolution-free neural surrogate for geometric parameterization and mapping problems. Given a spatially varying parameter field $p:Ω\to\mathbb{R}^m$ and query locations $\{x_i\}_{i=1}^N\subsetΩ$, the model predicts mapped locations $\{u(x_i)\}_{i=1}^N$ on arbitrary structured or unstructured point sets. To avoid dependence on a fixed grid, we use a multi-resolution geometric encoding strategy that conditions the network on coordinate-augmented samples of the parameter field. The model is trained without labeled solution data by enforcing geometry-aware constraints derived from variational energies, diffusion-based density equalization, and quasi-conformal theory. Experimental results on quasi-conformal mapping and density-equalizing mapping problems are presented to demonstrate the effectiveness of our proposed method.

Neural surrogates promise large speedups over classical solvers for physical dynamics but fail silently at sharp dynamical events such as shocks, fronts, and contact. We present hybrid neural world models for physical dynamics: a recipe for training and deploying multi-horizon surrogates in physical state space, where a single network with continuous horizon conditioning is trained with direct supervision against textbook reference solvers to predict any future state at horizon T in one forward pass. Although no part of the training data, loss function, or architecture supervises discontinuity location, the trained surrogate encodes it implicitly, recoverable from its forward passes alone as a per-trajectory error map that concentrates on shocks, fronts, and contacts, and stays small elsewhere. The map is competitive with or better than standard label-free baselines including deep ensembles, learned error heads, gradient-magnitude indicators, and locally-adaptive conformal prediction, while using only a single trained network and requiring no calibration set or governing-equation knowledge. The recipe supports two operating points. Mode 1 runs the surrogate alone for maximum throughput, with same-hardware CPU speedups of 26x to 72x against textbook solvers on the PDE environments. Mode 2 uses the error map to gate a reference-solver fallback, deferring uncertain trajectories and roughly halving the surrogate's residual error at the default operating point. The recipe applies without modification across reaction-diffusion, compressible Euler, and rigid-body collision dynamics.

Deploying Scientific Machine Learning surrogates in industrial CFD workflows requires adapting pretrained models to new vehicle families without large datasets; yet whether geometric representations learned by a geometry encoder transfer to topologically distinct shapes remains unvalidated. We address this through leave-one-family-out experiments on a 61.47M-parameter Transformer surrogate (AB-UPT) pretrained on four vehicle families (411 external aerodynamics cases) and adapted to the held-out fifth with only 20 samples. Three strategies are compared: Full Fine-Tuning (FFT), Lightweight Fine-Tuning (LFT), and Low-Rank Adaptation (LoRA). The central finding is that pretrained geometry encoders learn transferable representations, but the adaptation mechanism determines whether they can be exploited. FFT destabilizes as 61.47M unconstrained parameters overfit to 20 samples (R^2=0.40); LFT fails because the frozen encoder cannot represent unseen shapes (R^2<0). LoRA resolves both: rank-constrained adapters injected into all layers regularize the loss landscape while preserving pretrained features, achieving R^2=0.85+/-0.02 across all five families with 50% lower force RMSE than FFT and 28% lower pointwise field errors. LoRA also outperforms from-scratch training using 3x more target-family data, eliminating the need for large per-family datasets. These results recast LoRA from a memory-saving convenience into a convergence enabler for geometry transfer: a shared backbone paired with lightweight per-family adapters trainable in hours from minimal data.

High-fidelity computational fluid dynamics (CFD) is widely used for thermal-fluid design, but repeated CFD solves remain expensive for design optimization, uncertainty analysis, and digital-twin workflows. Recently, our team has demonstrated that a proper orthogonal decomposition and neural-network (POD-NN) surrogate can predict two-dimensional thermal fields in an electronics-cooling cold plate with large inference speedups while preserving physically interpretable modal structure. Reproducing and extending such workflows, however, typically requires custom scripts for parameter sampling, Fluent automation, data extraction, reduced-order model construction, neural-network training, validation, and prediction. This paper introduces CFDTwin, an open-source Python package and optional desktop graphical user interface (GUI) that packages these steps into a reusable workflow for ANSYS Fluent simulations. CFDTwin allows users to define simulation inputs and output quantities, generate design-of-experiments samples, run and resume Fluent batch simulations, train POD-NN surrogate models for scalar, surface-field, and cell-zone outputs, inspect validation metrics, and evaluate trained models at new design points without re-running Fluent. The same workflow is exposed through a scriptable Python API and a GUI, supporting reproducible studies, user-facing model validation, and automated design exploration. CFDTwin extends the prior POD-NN modeling study from a case-specific research implementation to a reusable research-software platform for CFD surrogate modeling and digital-twin development.

Two-phase boiling enables heat transfer rates an order of magnitude higher than single-phase cooling, but it remains difficult to model due to the strong coupling between phase change, turbulence, and transport, as well as extreme sensitivity to fluid properties and thermodynamic conditions. Existing learning-based surrogates are either condition- or fluid-specific, limiting generalization and requiring separate models. We present NUCLEUS, a mixture-of-experts model for pool boiling that replaces collections of specialized surrogates with a single architecture. NUCLEUS combines neighborhood attention, signed distance field reinitialization for interface consistency, and expert routing that exhibits emergent specialization across distinct boiling dynamics. Trained on high-fidelity simulations of pool boiling, NUCLEUS jointly models saturated and subcooled boiling across three fluid classes (dielectrics, refrigerants, and cryogens), resolving failure modes of prior models on extreme fluids. We show that expert routing exhibits coherent spatial structure and specialization without explicit supervision. Quantitatively, NUCLEUS matches or exceeds baselines while maintaining physical consistency across heterogeneous boiling configurations. We also show zero-shot and few-shot generalization capabilities on downstream tasks such as a new fluid (Opteon 2P50 developed for immersion cooling). These results demonstrate that mixture-of-experts models are a scalable pathway toward unified surrogate modeling of boiling dynamics and lay the groundwork for broader generalization across scientific ML.

Autonomous space systems operating in extreme thermal environments require accurate and efficient thermal modeling to support both pre-mission system design and onboard autonomy. For lunar rovers, large temperature gradients, radiative heat transfer, and variable surface conditions make reliable thermal prediction especially challenging. High-fidelity physics-based simulations provide accurate results but are computationally expensive, while simplified models and lookup-table approach often lack sufficient accuracy. Physics-informed machine learning (PIML) offers a promising alternative by combining data-driven models with embedded physical knowledge. This paper presents a PIML framework for thermal analysis of a simplified lunar rover with internal heat sources, where machine learning enables environment-adaptive coarse meshing. The proposed architecture integrates a transfer neural network (TNN) that adaptively determines 3D finite-difference nodalization based on thermal loads and initial conditions, enabling more accurate coarse-mesh calculations. A differentiable finite-difference thermal simulator is embedded within the framework to enforce physical consistency and support efficient training, while an upscaling layer reconstructs high-resolution temperature fields from the coarse-grid solution. The proposed PIML approach is evaluated against high-fidelity fine-mesh simulations, low-fidelity fixed coarse-mesh models, and a purely data-driven artificial neural network (ANN). Results show that the PIML framework improves prediction accuracy by 50% and 39% relative to the coarse-mesh physics model and ANN model, respectively, while maintaining physically consistent thermal distributions. Computationally, the framework is also 3x faster than high-fidelity simulations, demonstrating an effective balance between accuracy and efficiency for thermal modeling of lunar rover systems.

Learning-based surrogates have become increasingly effective for wave-field prediction, and neural operators in particular have shown strong performance within observed frequency regimes. However, higher-frequency prediction under scarce target supervision remains comparatively underexplored, especially in wave problems where higher-frequency data are substantially more expensive to simulate or measure than lower-frequency data. A central difficulty is that cross-frequency transfer is inherently asymmetric: coarse amplitude structure remains relatively stable across frequencies, whereas phase-sensitive oscillatory structure deteriorates much more rapidly as frequency increases. Motivated by this asymmetry, we propose APEX, Amplitude-anchored and Phase-prior-guided Enhancement from eXtrapolated coarse predictions, a framework for target-scarce higher-frequency wave-field prediction. A lower-frequency neural operator first provides a coarse prediction in the target-frequency regime, from which we retain only the amplitude as a transferable structural anchor. A conditional flow-matching enhancer then reconstructs the target higher-frequency field under the guidance of a Green's-function-inspired phase prior. Experiments on SimpleWave, Helmholtz, and Maxwell benchmarks show that APEX consistently outperforms direct lower-to-higher extrapolation, target-adapted operator, and joint generative baselines under limited target-frequency supervision. Our results suggest that reliable higher-frequency prediction of oscillatory wave fields should not rely on direct end-to-end transfer of the full complex field, but instead on explicitly reusing transferable coarse structure while separately recovering the missing oscillatory detail.

Reconstructing PDE solutions from sparse observations is a core challenge in scientific computing. We present FM4PDE, a flow-matching generative framework that learns the joint distribution of PDE coefficients (or initial states) and solutions (or final states), enabling both forward simulation and inverse recovery with limited paired data. At inference, sampling is guided by a composite loss that enforces agreement with sparse measurements and reduces the PDE residual; we support deterministic, stochastic, and hybrid samplers. We provide error guarantees for these guided procedures. For the deterministic optimizer, a coercivity condition ensures trajectory boundedness and a phase-wise contraction yields logarithmic complexity in the target accuracy. For the stochastic sampler, we introduce adaptive guidance and assume dissipativity of the velocity field to obtain uniform moment bounds independent of the noise-floor parameter. This leads to polynomial-time error bounds, and a matching lower bound shows constant guidance induces an unavoidable positive bias, motivating adaptivity. A hybrid deterministic-stochastic analysis is also provided. Experiments on static and time-dependent benchmark PDEs demonstrate competitive accuracy and faster inference than diffusion-based generative models.

We introduce "Courant", a Perceiver-based encoder-processor-decoder surrogate model that has latent features exhibiting adaptive specialization and local support in the physical space, enabling functionality akin to an adaptive hp-refinement scheme, an attribute that is highly desirable in traditional numerical solvers and scientific machine learning broadly. The proposed architecture combines a shared random Fourier feature coordinate embedding, state-adapted latent queries, and a light-weight decoder. Courant is trained end-to-end with steady or transient simulation data and only a standard L_2 prediction loss in the physical space, achieving competitive accuracy on benchmarks. We demonstrate that Courant's inductive biases yield latents that are interpretable by design: they develop multiscale geometric specialization in the simulation domain and track coherent structures in the time-dependent case, acting analogously to time-evolving spatial basis functions and allowing for decoding a compact, geometry-anchored, partition-of-unity-like decomposition of the simulated field.

Temporal surrogate models are effective for predicting chaotic dynamical systems where computational cost can be prohibitive. Several deep neural network architectures can be used for such purposes. In this work, a few commonly used architectures are compared using a common training protocol. The objective is to fairly assess the impact of model architectures for long-horizon prediction stability. Experiments are carried out for three problems, the double pendulum, the Kuramoto-Sivashinsky equations, and the Kolmogorov flow. The experiments are carried out with matching model capacity. Analysis is also carried out for a scenario where each model is individually optimized. It is observed that in both scenarios, the models exhibit categorical differences in long-horizon rollouts. For a concrete quantification, stepwise error injections and perturbation amplifications are analyzed using metrics such as local jacobian, relative one-step bias, and finite-time Lyapunov growth. Additionally, an attractor analysis is also conducted to assess how well the learned models replicate the underlying system geometry. An ablation study to isolate the impact of each component of a continuous-update architecture is also carried out. It is concluded that models that having integrator-like updates show lower bias and perturbation amplification yielding stable long-horizon rollout and more accurate predictions.

We propose Hermite-NGP, a gradient-augmented multi-resolution hash encoding designed to enable fast and accurate computation of spatial derivatives for neural PDE solvers. Unlike existing NGP-based approaches that rely on automatic differentiation or finite differences and suffer from instability or high cost, Hermite-NGP explicitly stores function values and mixed partial derivatives at hash grid vertices, allowing fully analytic evaluation of gradients, Jacobians, and Hessians via Hermite interpolation. This design preserves the efficiency and spatial adaptivity of NGP while supporting analytic differential operators up to second order. We further introduce a multi-resolution curriculum training strategy analogous to multigrid V-cycles to enable coarse-to-fine optimization. Across a range of 2D and 3D PDE benchmarks, Hermite-NGP achieves up to approximately 20 times lower error than prior neural PDE methods, and reduces wall-clock convergence time by 2 to 10 times compared to other solvers, with per-epoch training times as low as 3.5 ms for models with up to 17M parameters.

Partial differential equation (PDE) foundation models are pretrained networks that forecast how physical fields like velocity and pressure evolve from a single reusable solver. On unfamiliar flows their predictions drift step by step, errors concentrate in a few regions, yet retraining destabilizes the network and uniform post-hoc correction overlooks this spatial concentration. To address this, we propose a frozen-solver post-hoc correction framework, Adaptive Risk-Calibrated Spatial Triage for Auditable Refinement (ARC-STAR). ARC-STAR organizes correction into three stages: a global corrector removes broad solver bias, a blockwise local refiner cleans the post-global residual, and, at deployment, a label-free score routes refinement to high-risk blocks under a compute budget. The framework is designed to be (i) frozen-host, preserving the pretrained solver without fine-tuning; (ii) auditable, with global and local stages trained and evaluated separately for measurable contributions; and (iii) budget-aware, using a blockwise interface that either refines the full field or routes limited compute to high-risk regions. Across five flow benchmarks spanning ten regime cells, ARC-STAR is the only method that cuts velocity rollout error by at least 36x over raw Poseidon on every cell. The global stage reduces raw host error by 91-99%, and the local stage further reduces the remaining post-global residual by up to 94.4%.

Physics-informed diffusion models typically enforce PDE constraints only on final outputs, leaving intermediate representations unconstrained and prone to shortcut learning under shifted boundary conditions. We introduce REPA-P, a teacher-free, architecture-agnostic framework that aligns intermediate features with physical states using first-principles residuals. REPA-P attaches lightweight $1{\times}1$ projection heads to selected layers, decodes hidden activations into physical quantities, and applies PDE residual losses during training. These heads are discarded at inference, introducing zero overhead. Across four PDE tasks, including Darcy flow, topology optimization, electrostatic potential, and turbulent channel flow, REPA-P accelerates convergence by up to $2{\times}$, reduces physics residuals by up to $66.4\%$, and improves out-of-distribution robustness by up to $49.3\%$, with consistent gains on both U-Net and Diffusion Transformer backbones. Ablations show that supervising a small set of intermediate layers captures most benefits and complements output-level physics losses. Code is available at https://github.com/Hxxxz0/REPA-P.

Optimization problems constrained by high-dimensional, time-dependent partial differential equations require repeated forward and sensitivity solves, making high-fidelity optimization computationally prohibitive in many-query design and control settings. We present a weak-form latent-space reduced-order modeling framework for accelerating gradient-based PDE-constrained optimization. The proposed approach builds on Weak-form Latent Space Dynamics Identification (WLaSDI), which compresses high-dimensional solution trajectories into a low-dimensional latent representation and identifies parametric latent dynamics using weak-form system identification. By avoiding explicit numerical differentiation of training trajectories, the weak-form improves robustness to noisy data and yields more reliable surrogate dynamics for optimization. We formulate the resulting reduced PDE-constrained optimization problem and derive both direct-sensitivity and adjoint-based gradient expressions for the learned latent dynamics, enabling scalable gradient evaluation with respect to design parameters. The framework is demonstrated on three time-dependent benchmark problems: thermal radiative transfer for optimal hohlraum design, the two-stream instability Vlasov-Poisson system, and the inviscid Burgers equation. Across these examples, WLaSDI produces accurate optimal designs, remains robust under noisy training data, and delivers substantial computational savings, including speedups of up to five orders of magnitude relative to full-order optimization. These results demonstrate that weak-form latent dynamics provide an efficient and noise-robust surrogate foundation for gradient-based optimization of complex time-dependent PDE systems.

Dental aerosol procedures produce sub-50 micrometre nuclei that can remain airborne for long periods in enclosed clinics, creating pathways for airborne pathogen transmission. Reynolds-Averaged Navier-Stokes (RANS) simulations with Euler-Lagrange particle tracking capture this transport accurately but require very long run times per scenario, which precludes real-time clinical decision support in 3D. We present the Eulerian-Lagrangian Graph Interaction Network (ELGIN), a physics-informed graph surrogate that jointly predicts carrier-flow dynamics on the OpenFOAM polyhedral mesh and the per-parcel motion of the polydisperse spray cloud. ELGIN couples a multi-head Graph Transformer with Jacobi-preconditioned learnable pressure projection and a turbulence-closure head to a sigmoid-gated Lagrangian Interaction Network through differentiable inverse-distance mesh-parcel coupling, and advances parcels with a symplectic Stormer-Verlet integrator. A four-stage physics-informed curriculum stabilises 260-step autoregressive rollouts without gradient explosion. A parameter sweep with foam-extend 4.1 OpenFOAM reactingParcelFoam across clinically relevant ventilation rates and handpiece spray speeds provides CFD ground truth. This article reports a single-case demonstration in which both ELGIN and a Lagrangian-only baseline (M0) are trained and evaluated on Sweep_Case_03 of a twenty-case sweep; full 16/2/2 retraining is in progress and will replace all reported metrics. On this case, ELGIN tracks the foam-extend particle cloud much more closely than M0: mean parcel displacement error falls from 19.56% to 16.20% of room width and cloud radius-of-gyration error from 9.85% to 6.58%. A 26-second rollout completes in ~64 s on a 4 GB GPU, approximately 37x faster than the foam-extend reference pipeline, toward per-appointment infection-risk screening once the multi-case checkpoint is in place.

Autonomous ground vehicles operating in shallow water or flood-prone terrains require dynamic models that account for hydrodynamic forces. However, the simulation and planning tools currently available either lack the physical fidelity or are too computationally expensive to run in real time. This work presents a per-surface neural network surrogate that bridges this gap by predicting geometry-resolved hydrodynamic forces at real-time rates, trained entirely on high-fidelity CFD data from two geometrically distinct vehicles. A vehicle specific Signed Distance Field (SDF) provides per-surface submergence inputs, allowing the model to resolve how loading varies with vehicle geometry, depth, and flow direction. On held-out CFD data, the surrogate achieves a longitudinal-force symmetric MAPE (sMAPE) of 13% and a vertical-force sMAPE of 3-12%, with inference running under 0.9,ms per sample. To evaluate the model under real-world conditions, water wading trials of a full-scale vehicle at different submersion depths are used. Motion capture derived kinematics serve as the surrogate inputs, and the resulting predictions are tested to reproduce known physical relationships between force, speed, and depth. The predicted drag follows quadratic speed scaling ($R^2 \geq 0.97$) and the buoyancy intercepts scale linearly with depth ($R^2 = 0.973$). Neither relationship is encoded in the model training loss, both emerge from the per-surface architecture summing individually predicted surface forces. The resulting framework provides a pathway for embedding physically grounded hydrodynamics into the simulation and planning loops that autonomous ground vehicles depend on in amphibious environments.

Accurate simulation of fluid flow in porous media is challenging due to complex pore-space geometries and the computational cost of solving the Navier-Stokes equations. This difficulty is particularly important when repeated simulations are required, as standard numerical solvers may converge slowly in intricate porous domains. We present a neural-network-based framework for predicting pore-scale velocity fields directly from sample geometry. The method uses a convolutional encoder-decoder architecture with skip connections to preserve spatial detail while extracting multi-scale features. Physical consistency is encouraged through a custom loss function combining velocity reconstruction with incompressibility, no-flow conditions inside solids, periodicity constraints, and agreement with the global tortuosity index. We analyze the influence of the corresponding loss weights and quantify the contribution of individual loss components to prediction accuracy. Several CNN backbones are evaluated to identify architectures providing accurate and robust predictions. The generalization ability of the trained model is tested on samples outside the training distribution, including changes in obstacle geometry, boundary conditions, porosity, and realistic porous structures. Finally, we demonstrate a practical use of the predicted velocity fields as initial conditions for Lattice-Boltzmann simulations. This warm-start strategy accelerates solver convergence, reducing the number of iterations in over 90% of tested cases.